Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.45 11 0.0168 0.46 8 12.7 0.34 5 1.8633 12.80 2 5.69 18 0.0179 0.41 6 13.1 0.29 11 2.0360 10.96 3 5.72 15 0.0171 0.36 7 13.1 0.30 6 1.9680 11.40 4 5.74 14 0.0177 0.44 8 14.0 0.43 5 1.6912 10.75 5 5.89 8 0.0150 0.44 13 13.7 0.45 6 1.8712 11.36 6 6.03 12 0.0176 0.50 8 13.3 0.41 6 1.8707 12.31 7 6.03 16 0.0186 0.50 6 12.9 0.34 6 1.8765 12.80 8 6.06 13 0.0180 0.45 8 14.0 0.30 7 1.9252 11.65 9 6.12 16 0.0185 0.36 6 12.9 0.34 9 2.0430 12.87 10 6.20 14 0.0173 0.42 9 14.6 0.36 7 2.0154 11.95 11 6.22 12 0.0169 0.45 9 14.7 0.33 9 2.0127 12.82 12 6.23 14 0.0192 0.50 6 13.5 0.32 7 2.0444 12.69 13 6.24 14 0.0196 0.65 8 13.1 0.48 4 1.6965 10.63 14 6.25 17 0.0184 0.37 11 13.4 0.31 6 1.9387 12.22 15 6.30 12 0.0170 0.35 11 14.0 0.36 10 2.1155 13.44 16 6.30 14 0.0179 0.37 10 14.8 0.30 7 1.9465 11.55 17 6.34 14 0.0186 0.42 8 14.3 0.29 9 1.9929 11.83 18 6.40 14 0.0189 0.36 7 15.5 0.29 8 1.9596 10.89 19 6.42 18 0.0193 0.57 8 13.9 0.30 10 2.1249 11.64 20 6.44 20 0.0193 0.37 7 15.4 0.29 9 1.7947 10.04 Ave 6.10 14 0.0180 0.44 8 13.8 0.34 7 1.9393 11.83 +/- 0.27 3 0.0011 0.08 2 0.8 0.05 2 0.1168 0.89 Min 5.45 8 0.0150 0.35 6 12.7 0.29 4 1.6912 10.04 Max 6.44 20 0.0196 0.65 13 15.5 0.48 11 2.1249 13.44 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.91 6 0.12 0.37 + + + + * + peak 160 Upper QD1 LEU 17 - HA3 GLY 78 3.97 9 0.11 0.29 ++ +* + ++++ peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 9 0.15 0.37 +* ++ + ++++ peak 527 Upper QD PHE 21 - QQG VAL 71 3.47 11 0.22 0.33 + + + +++ + +*+ + peak 3330 Upper HA LEU 36 - HG LEU 36 3.41 9 0.18 0.23 ++ + ++ + + * + peak 3072 Upper QD1 ILE 42 - H VAL 43 4.54 13 0.20 0.25 + + ++++++ + ++*+ peak 3258 Upper HB VAL 43 - H VAL 75 4.50 20 0.42 0.50 +++++++++++*++++++++ peak 2552 Upper QQD LEU 76 - H MET 77 4.05 9 0.18 0.29 + ++ ++ +++* peak 2790 Upper HA GLU 83 - HD22 ASN 86 4.93 8 0.15 0.27 ++ + ++ + + * peak 2212 Upper QG1 VAL 98 - HG2 MET 117 4.30 6 0.09 0.37 + + + ++* peak 915 Upper H THR 99 - HB THR 99 3.30 9 0.11 0.24 +++ + +*+ + + peak 2201 Upper QD1 ILE 102 - HG2 MET 111 3.97 6 0.20 0.26 + + *+ + + peak 3256 Upper QQG VAL 103 - H SER 108 4.10 18 0.23 0.33 ++++++++++ ++++++*+ peak 3038 Upper HG3 MET 111 - H ALA 112 4.42 20 0.25 0.29 +++++++++++*++++++++ peak 848 Upper HA LYS 140 - HB ILE 144 5.40 9 0.17 0.21 *++ + + + + + + peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.09 16 0.19 0.26 ++++* +++ ++++ ++ ++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 16 0.23 0.29 *+++ +++ ++++ +++++ peak 2091 Upper H VAL 168 - H LEU 169 4.09 7 0.10 0.25 + + + + +* + peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 +++++++++++++++*++++ VdW O LEU 36 - CB ASP 37 2.90 15 0.21 0.25 + + ++++++++ +*++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++++*+++++ VdW CG1 VAL 75 - C VAL 75 2.90 13 0.19 0.23 + ++++ ++ ++*++ + VdW O ARG 104 - O ASN 107 2.60 19 0.26 0.30 ++++++++++*+ +++++++ VdW O ASN 120 - C LYS 121 2.80 18 0.32 0.48 +++++++ ++++*++++++ VdW HA ASP 123 - CD PRO 124 2.60 12 0.23 0.31 + +*+ + ++++++ + Angle PSI VAL 34 -51.00 -31.00 14 5.67 7.37 + * ++++++++ + ++ + Angle PSI MET 35 -35.00 -15.00 20 10.89 11.95 +++++++++*++++++++++ Angle PHI LEU 36 -115.00 -83.00 20 9.92 11.58 +++++++++*++++++++++ Angle PSI LEU 36 -34.00 10.00 16 10.21 13.44 +++ ++++++++ +*++ + Angle PSI CYS 62 148.00 170.00 14 5.26 6.65 + +*+++++++ ++ ++ Angle PHI ILE 63 -151.00 -129.00 18 5.74 7.37 +++++++++++++++ +*+ Angle PHI GLU 105 -68.00 -48.00 6 3.63 7.89 * + + + ++ Angle PHI TRP 118 -129.00 -69.00 7 4.33 6.56 + + + + +*+ Angle PSI ASN 120 -9.00 11.00 10 5.00 7.23 +++ + ++* + ++ 18 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.47 +/- 0.09 A (0.33..0.65 A; 20 structures) Average heavy atom RMSD to mean : 0.98 +/- 0.10 A (0.85..1.21 A; 20 structures)